Thermal stability of an endohedrally doped aluminum nanoclusters: a BOMD study

In this article, thermal stability of doped Al13 nanoclusters has been systematically investigated within the framework of density functional theory (DFT). To explain thermal stability, simulations have been carried out over a temperature range from 300 to 1100 K using Born–Oppenheimer molecular dynamics (BOMD). The atomic displacements have been quantified by calculating δrms, MSD and epro. The thermal stability of different clusters is explained using underlined electronic properties such as HOMO–LUMO, charges and bond length.